Optical and Mechanical Properties of Cr <sup>2+</sup>∶ZnSe Under High Pressure

Fig. 2. Band structures of pure ZnSe and Cr2+∶ZnSe-3.13%. (a) Band structure of ZnSe with zinc blende structure calculated at 0 GPa; (b) band structure of ZnSe with rock salt structure calculated at 15 GPa; (c) band structure of Cr2+∶ZnSe-3.13% with zinc blende structure calculated at 0 GPa; (d) band structure of Cr2+∶ZnSe-3.13% with rock salt structure calculated at 15 GPa

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Fig. 3. Densities of states of pure ZnSe and Cr2+∶ZnSe-3.13%. (a) Density of states of ZnSe with zinc blende structure calculated at 0 GPa; (b) density of states of ZnSe with rock salt structure calculated at 15 GPa; (c) density of states of Cr2+∶ZnSe-3.13% with zinc blende structure calculated at 0 GPa; (d) density of states of Cr2+∶ZnSe- 3.13% with rock salt structure calculated at 15 GPa

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Fig. 4. Density of state of Cr-d orbit. (a) 0 GPa (zinc blende structure); (b) 15 GPa (rock salt structure)

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Fig. 5. Calculated absorption coefficients of pure ZnSe and Cr2+∶ZnSe-3.13%. (a) Absorption coefficients of ZnSe at 0 GPa and 15 GPa (illustration is amplified image in low energy region); (b) absorption coefficients of Cr2+∶ZnSe-3.13% at 0 GPa and 15 GPa

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Table 1. Lattice constants and Cr-Se bond lengths of ZnSe and Cr2+∶ZnSe cubic supercells after structural optimization

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Table 1. Lattice constants and Cr-Se bond lengths of ZnSe and Cr2+∶ZnSe cubic supercells after structural optimization

Structure	Crystal	a /(10^-10 m)	b /(10^-10 m)	c/(10^-10 m)	Cr-Se bond length /(10^-10 m)
	ZnSe	11.482	11.482	11.482
Zinc blendestructure	Cr²⁺∶ZnSe-3.13%	11.472	11.472	11.472	2.392
	Cr²⁺∶ZnSe-6.25%	11.466	11.466	5.732	2.389
	Cr²⁺∶ZnSe-12.5%	11.458	5.722	5.722	2.388
	ZnSe	10.745	10.745	10.745
Rock saltstructure	Cr²⁺∶ZnSe-3.13%	10.740	10.740	10.740	2.508
	Cr²⁺∶ZnSe-6.25%	10.751	10.751	5.333	2.502
	Cr²⁺∶ZnSe-12.5%	10.834	5.309	5.309	2.485

Table 2. Phase transition pressures of ZnSe and Cr2+∶ZnSe with different doping concentrations
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Table 2. Phase transition pressures of ZnSe and Cr2+∶ZnSe with different doping concentrations
Crystal Phase transition pressure /GPa
ZnSe 14.09
Cr²⁺∶ZnSe-3.13% 11.85
Cr²⁺∶ZnSe-6.25% 10.63
Cr²⁺∶ZnSe-12.5% 9.07

Table 3. Elastic constants of ZnSe and Cr2+∶ZnSe-3.13% at 0 GPa (zinc blende structure) and 15 GPa (rock salt structure)

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Table 3. Elastic constants of ZnSe and Cr2+∶ZnSe-3.13% at 0 GPa (zinc blende structure) and 15 GPa (rock salt structure)

Structure	Crystal	C₁₁ /GPa	C₁₂ /GPa	C₄₄ /GPa	ζ	B /GPa	G /GPa	E /GPa
Zinc blende structure	ZnSe	80.98	45.87	37.61	0.68	57.57	27.70	71.61
	Cr²⁺∶ZnSe-3.13%	80.39	45.57	37.22	0.68	57.18	27.44	70.97
Rock salt structure	ZnSe	115.65	48.03	37.88	0.55	70.57	36.20	92.74
	Cr²⁺∶ZnSe-3.13%	111.52	48.56	39.71	0.57	69.55	36.18	92.50

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Lijuan Deng, Guoying Feng, Hong Zhang, Huomu Yang, Chao Yang, Shenyu Dai. Optical and Mechanical Properties of Cr ²⁺∶ZnSe Under High Pressure[J]. Chinese Journal of Lasers, 2019, 46(10): 1003002

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Paper Information

Category: materials and thin films

Received: Feb. 1, 2019

Accepted: Jun. 13, 2019

Published Online: Oct. 25, 2019

The Author Email: Feng Guoying (guoing_feng@scu.edu.cn)

DOI:10.3788/CJL201946.1003002

Topics

laser devices and laser physics

Lasers and Laser Optics

Laser physics

laser manufacturing

Instrumentation, Measurement and Metrology

Table 1. Lattice constants and Cr-Se bond lengths of ZnSe and Cr2+∶ZnSe cubic supercells after structural optimization

Table 1. Lattice constants and Cr-Se bond lengths of ZnSe and Cr2+∶ZnSe cubic supercells after structural optimization

Table 2. Phase transition pressures of ZnSe and Cr2+∶ZnSe with different doping concentrations

Table 2. Phase transition pressures of ZnSe and Cr2+∶ZnSe with different doping concentrations

Table 3. Elastic constants of ZnSe and Cr2+∶ZnSe-3.13% at 0 GPa (zinc blende structure) and 15 GPa (rock salt structure)

Table 3. Elastic constants of ZnSe and Cr2+∶ZnSe-3.13% at 0 GPa (zinc blende structure) and 15 GPa (rock salt structure)